2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline

C15H15ClIN — CID 43788803

IUPAC2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
SMILESCc1ccc(CNc2ccc(I)cc2Cl)cc1C
InChIInChI=1S/C15H15ClIN/c1-10-3-4-12(7-11(10)2)9-18-15-6-5-13(17)8-14(15)16/h3-8,18H,9H2,1-2H3
InChIKeyVUCJYOODCMTNAM-UHFFFAOYSA-N
MW371.65 g/mol
LogP5.17
Rot. Bonds3

About 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline

2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline (PubChem CID 43788803) has the molecular formula C15H15ClIN and a molecular weight of 371.65 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
PubChem CID43788803
Molecular FormulaC15H15ClIN
Molecular Weight371.65 g/mol
Exact Mass370.99
IUPAC Name2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
SMILESCc1ccc(CNc2ccc(I)cc2Cl)cc1C
InChIInChI=1S/C15H15ClIN/c1-10-3-4-12(7-11(10)2)9-18-15-6-5-13(17)8-14(15)16/h3-8,18H,9H2,1-2H3
InChIKeyVUCJYOODCMTNAM-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
CID 43733612
2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline
CID 114258452
N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
CID 114076429
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
2,5-dichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43757200
2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline
CID 115523740
N-[(4-fluoro-3-methylphenyl)methyl]-4-iodo-2-methylaniline
CID 63440747
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494
4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115125234
4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid
CID 107607122
4-chloro-2-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120578
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline
CID 43733817

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline?
The IUPAC name of 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline (CID 43788803) is 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline?
The canonical SMILES for 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline is Cc1ccc(CNc2ccc(I)cc2Cl)cc1C.
What is the InChIKey of 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline?
The InChIKey is VUCJYOODCMTNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClIN/c1-10-3-4-12(7-11(10)2)9-18-15-6-5-13(17)8-14(15)16/h3-8,18H,9H2,1-2H3.
What are the key properties of 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline?
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline has a molecular weight of 371.65 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline is sourced from PubChem (CID 43788803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).